Mechanical tuning of conductance and thermopower in helicene molecular junctions
文献信息
Jaroslav Vacek, Jana Vacek Chocholoušová, Irena G. Stará, Ivo Starý, Yonatan Dubi
Helicenes are inherently chiral polyaromatic molecules composed of all-ortho fused benzene rings possessing a spring-like structure. Here, using a combination of density functional theory and tight-binding calculations, it is demonstrated that controlling the length of the helicene molecule by mechanically stretching or compressing the molecular junction can dramatically change the electronic properties of the helicene, leading to a tunable switching behavior of the conductance and thermopower of the junction with on/off ratios of several orders of magnitude. Furthermore, control over the helicene length and number of rings is shown to lead to more than an order of magnitude increase in the thermopower and thermoelectric figure-of-merit over typical molecular junctions, presenting new possibilities of making efficient thermoelectric molecular devices. The physical origin of the strong dependence of the transport properties of the junction is investigated, and found to be related to a shift in the position of the molecular orbitals.
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来源期刊
Nanoscale
Nanoscale is a high-impact international journal, publishing high-quality research across nanoscience and nanotechnology. Nanoscale publishes a full mix of research articles on experimental and theoretical work, including reviews, communications, and full papers. Highly interdisciplinary, Nanoscale appeals to scientists, researchers and professionals interested in nanoscience and nanotechnology, quantum materials and quantum technology, including the areas of physics, chemistry, biology, medicine, materials, energy/environment, information technology, detection science, healthcare and drug discovery, and electronics. For publication in Nanoscale, papers must report high-quality reproducible new work that will be of significant general interest to the journal's wide international readership. Nanoscale is a collaborative venture between the Royal Society of Chemistry Publishing and a leading nanoscience research centre, the National Center for Nanoscience and Technology (NCNST) in Beijing, China. image block The journal publishes weekly issues, complementing and building on the nano content already published across the Royal Society of Chemistry Publishing journal portfolio. Since its launch in late 2009, Nanoscale has established itself as a platform for high-quality, cross-community research that bridges the various disciplines involved with nanoscience and nanotechnology, publishing important research from leading international research groups.
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